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ASINEX-ZINC00933161

 MMsINC code: MMs00225737
Type: Neutral
Formula: C25H29ClN2O5S2
SMILES:   Clc1ccccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)NC(CC)C)cc1)Cc1cc(OC)cc
c1
InChI:   InChI=1/C25H29ClN2O5S2/c1-4-19(2)27-34(29,30)23-12-14-24(15-13-23)35(31,32)28(18-21-9-5-6-11-25(21)26)17-20-8-7-10-22(16-20)33-3/h5-16,19,27H,4,17-18H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.101 g/mol  logS: -6.31308  SlogP: 5.3493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103678  Sterimol/B1: 2.5649  Sterimol/B2: 5.01071  Sterimol/B3: 6.76934
  Sterimol/B4: 6.84032  Sterimol/L: 18.4493 
 
 Surface and Volume Properties
  Accessible surface: 745.681  Positive charged surface: 450.973  Negative charged surface: 294.707  Volume: 475.375
  Hydrophobic surface: 577.465  Hydrophilic surface: 168.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.